4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione

C19H18BrN2O2+ — CID 7330828

IUPAC4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione
SMILESCc1ccc2c(c1Br)C(=O)C(=O)N2C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C19H17BrN2O2/c1-12-6-7-15-16(17(12)20)18(23)19(24)22(15)11-21-9-8-13-4-2-3-5-14(13)10-21/h2-7H,8-11H2,1H3/p+1
InChIKeyLLHRSCNKJFTKTD-UHFFFAOYSA-O
MW386.27 g/mol
LogP1.89
Rot. Bonds2

About 4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione

4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione (PubChem CID 7330828) has the molecular formula C19H18BrN2O2+ and a molecular weight of 386.27 g/mol. Its IUPAC name is 4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione
PubChem CID7330828
Molecular FormulaC19H18BrN2O2+
Molecular Weight386.27 g/mol
Exact Mass385.05
IUPAC Name4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione
SMILESCc1ccc2c(c1Br)C(=O)C(=O)N2C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C19H17BrN2O2/c1-12-6-7-15-16(17(12)20)18(23)19(24)22(15)11-21-9-8-13-4-2-3-5-14(13)10-21/h2-7H,8-11H2,1H3/p+1
InChIKeyLLHRSCNKJFTKTD-UHFFFAOYSA-O
XLogP1.89
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione?
The IUPAC name of 4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione (CID 7330828) is 4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione.
What is the SMILES notation for 4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione?
The canonical SMILES for 4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione is Cc1ccc2c(c1Br)C(=O)C(=O)N2C[NH+]1CCc2ccccc2C1.
What is the InChIKey of 4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione?
The InChIKey is LLHRSCNKJFTKTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17BrN2O2/c1-12-6-7-15-16(17(12)20)18(23)19(24)22(15)11-21-9-8-13-4-2-3-5-14(13)10-21/h2-7H,8-11H2,1H3/p+1.
What are the key properties of 4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione?
4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione has a molecular weight of 386.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione is sourced from PubChem (CID 7330828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).